6-chloro-3-(1,1-dioxothiolan-3-yl)-5-methoxypyrimidin-4-one

C9H11ClN2O4S — CID 114585114

IUPAC6-chloro-3-(1,1-dioxothiolan-3-yl)-5-methoxypyrimidin-4-one
SMILESCOc1c(Cl)ncn(C2CCS(=O)(=O)C2)c1=O
InChIInChI=1S/C9H11ClN2O4S/c1-16-7-8(10)11-5-12(9(7)13)6-2-3-17(14,15)4-6/h5-6H,2-4H2,1H3
InChIKeyGXIUHDVSRHUPGP-UHFFFAOYSA-N
MW278.72 g/mol
LogP0.26
Rot. Bonds2

About 6-chloro-3-(1,1-dioxothiolan-3-yl)-5-methoxypyrimidin-4-one

6-chloro-3-(1,1-dioxothiolan-3-yl)-5-methoxypyrimidin-4-one (PubChem CID 114585114) has the molecular formula C9H11ClN2O4S and a molecular weight of 278.72 g/mol. Its IUPAC name is 6-chloro-3-(1,1-dioxothiolan-3-yl)-5-methoxypyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-3-(1,1-dioxothiolan-3-yl)-5-methoxypyrimidin-4-one
PubChem CID114585114
Molecular FormulaC9H11ClN2O4S
Molecular Weight278.72 g/mol
Exact Mass278.01
IUPAC Name6-chloro-3-(1,1-dioxothiolan-3-yl)-5-methoxypyrimidin-4-one
SMILESCOc1c(Cl)ncn(C2CCS(=O)(=O)C2)c1=O
InChIInChI=1S/C9H11ClN2O4S/c1-16-7-8(10)11-5-12(9(7)13)6-2-3-17(14,15)4-6/h5-6H,2-4H2,1H3
InChIKeyGXIUHDVSRHUPGP-UHFFFAOYSA-N
XLogP0.26
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.72
LogP ≤ 50.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-(1,1-dioxothiolan-3-yl)-5-methoxypyrimidin-4-one?
The IUPAC name of 6-chloro-3-(1,1-dioxothiolan-3-yl)-5-methoxypyrimidin-4-one (CID 114585114) is 6-chloro-3-(1,1-dioxothiolan-3-yl)-5-methoxypyrimidin-4-one.
What is the SMILES notation for 6-chloro-3-(1,1-dioxothiolan-3-yl)-5-methoxypyrimidin-4-one?
The canonical SMILES for 6-chloro-3-(1,1-dioxothiolan-3-yl)-5-methoxypyrimidin-4-one is COc1c(Cl)ncn(C2CCS(=O)(=O)C2)c1=O.
What is the InChIKey of 6-chloro-3-(1,1-dioxothiolan-3-yl)-5-methoxypyrimidin-4-one?
The InChIKey is GXIUHDVSRHUPGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN2O4S/c1-16-7-8(10)11-5-12(9(7)13)6-2-3-17(14,15)4-6/h5-6H,2-4H2,1H3.
What are the key properties of 6-chloro-3-(1,1-dioxothiolan-3-yl)-5-methoxypyrimidin-4-one?
6-chloro-3-(1,1-dioxothiolan-3-yl)-5-methoxypyrimidin-4-one has a molecular weight of 278.72 g/mol, XLogP of 0.26, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(1,1-dioxothiolan-3-yl)-5-methoxypyrimidin-4-one is sourced from PubChem (CID 114585114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).